Dataset. We use the MINER DTI dataset from BIOSNAP collection [1]}. It consists of 4,503 drug nodes and 2,182 protein targets, and 15,138 drug-target interaction pairs from DrugBank [2]}. BIOSNAP dataset only contains positive drug target interaction pairs. For negative pairs, we sample from the unseen pairs. We obtain a balanced dataset with equal positive and negative samples. We use Uniprot database to obtain target sequence and DrugBank database to obtain SMILES strings, and hence, we filter out target/drug that do not have target sequences/SMILES from Uniprot/DrugBank.
